logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01216594

 MMsINC code: MMs00689529
Type: Neutral
Formula: C15H15BrN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C15H15BrN2O3/c1-2-3-14(19)17-10-4-6-11(7-5-10)18-15(20)12-8-9-13(16)21-12/h4-9H,2-3H2,1H3,(H,17,19)(H,18,20)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=59.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.2 g/mol  logS: -5.43453  SlogP: 4.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174942  Sterimol/B1: 3.02003  Sterimol/B2: 3.10607  Sterimol/B3: 3.19414
  Sterimol/B4: 5.22857  Sterimol/L: 19.8448 
 
 Surface and Volume Properties
  Accessible surface: 577.991  Positive charged surface: 306.269  Negative charged surface: 271.723  Volume: 290.125
  Hydrophobic surface: 459.644  Hydrophilic surface: 118.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.